1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen

C76H85Cl4F13N24O6 — CID 159870633

About 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen

1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen (PubChem CID 159870633) has the molecular formula C76H85Cl4F13N24O6 and a molecular weight of 1819.46 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen
• PubChem CID: 159870633
• Molecular Formula: C76H85Cl4F13N24O6
• Molecular Weight: 1819.46 g/mol
• Exact Mass: 1816.56
• IUPAC Name: 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen
• SMILES: CC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.C[C@@]1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H17ClF4N6O.C19H16ClF3N6O3.2C19H18ClF3N6O.8H2/c1-18(17(31)28-9-19(22,23)24)3-2-4-30(18)16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14;20-9-4-10-11(6-25-14(10)24-5-9)15-26-7-12(18(31)32)16(28-15)29-3-1-2-13(29)17(30)27-8-19(21,22)23;2*1-18(17(30)27-10-19(21,22)23)4-2-6-29(18)14-3-5-24-16(28-14)13-9-26-15-12(13)7-11(20)8-25-15;;;;;;;;/h5-8H,2-4,9H2,1H3,(H,25,26)(H,28,31);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);2*3,5,7-9H,2,4,6,10H2,1H3,(H,25,26)(H,27,30);8*1H/t;13-;18-;;;;;;;;;/m.10........./s1
• InChIKey: NSHJPIWXPVDDBK-TUDKKVOXSA-N
• XLogP: 16.26
• TPSA: 384.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.46
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen?

The IUPAC name of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen (CID 159870633) is 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen.

What is the SMILES notation for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen?

The canonical SMILES for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen is CC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.C[C@@]1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen?

The InChIKey is NSHJPIWXPVDDBK-TUDKKVOXSA-N. The full InChI is InChI=1S/C19H17ClF4N6O.C19H16ClF3N6O3.2C19H18ClF3N6O.8H2/c1-18(17(31)28-9-19(22,23)24)3-2-4-30(18)16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14;20-9-4-10-11(6-25-14(10)24-5-9)15-26-7-12(18(31)32)16(28-15)29-3-1-2-13(29)17(30)27-8-19(21,22)23;2*1-18(17(30)27-10-19(21,22)23)4-2-6-29(18)14-3-5-24-16(28-14)13-9-26-15-12(13)7-11(20)8-25-15;;;;;;;;/h5-8H,2-4,9H2,1H3,(H,25,26)(H,28,31);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);2*3,5,7-9H,2,4,6,10H2,1H3,(H,25,26)(H,27,30);8*1H/t;13-;18-;;;;;;;;;/m.10........./s1.

What are the key properties of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen?

1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen has a molecular weight of 1819.46 g/mol, XLogP of 16.26, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 159870633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).